Table 2. M06-2X/MM Averaged Force Constants for C_β–H Stretching and H–C_β–H Bending Motions at the Reactant State (RS) and Transition State (TS)^a.

	RS	TS
C7–HR	5.23 ± 0.04	5.27 ± 0.03
C7–HS	5.40 ± 0.03	5.45 ± 0.02
C9–HR	5.26 ± 0.02	5.34 ± 0.02
C9–HS	5.25 ± 0.02	5.34 ± 0.04
HS–C7–HR	0.564 ± 0.001	0.596 ± 0.006
HS–C9–HR	0.637 ± 0.004	0.655 ± 0.007

^aUnits are mdyn Å^–1 and mdyn Å rad^–2, respectively.